2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C76H124NO8+ — CID 164500699

About 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164500699) has the molecular formula C76H124NO8+ and a molecular weight of 1179.83 g/mol. Its IUPAC name is 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164500699
• Molecular Formula: C76H124NO8+
• Molecular Weight: 1179.83 g/mol
• Exact Mass: 1178.93
• IUPAC Name: 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C76H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-74(79)85-72(71-84-76(75(80)81)82-69-68-77(3,4)5)70-83-73(78)66-64-62-60-58-56-54-52-50-48-46-44-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-32,34-35,37-38,40-41,43-46,49,51,72,76H,6-7,9,11-13,15,17-18,23-24,29-30,33,36,39,42,47-48,50,52-71H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,45-43-,46-44-,51-49-
• InChIKey: ZGTFCUDAZTURFZ-XKIDDFNCSA-O
• XLogP: 20.91
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 60
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.83
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164500699) is 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZGTFCUDAZTURFZ-XKIDDFNCSA-O. The full InChI is InChI=1S/C76H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-74(79)85-72(71-84-76(75(80)81)82-69-68-77(3,4)5)70-83-73(78)66-64-62-60-58-56-54-52-50-48-46-44-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-32,34-35,37-38,40-41,43-46,49,51,72,76H,6-7,9,11-13,15,17-18,23-24,29-30,33,36,39,42,47-48,50,52-71H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,45-43-,46-44-,51-49-.

What are the key properties of 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1179.83 g/mol, XLogP of 20.91, 60 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164500699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).